Found 4 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 1027 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Bile acid receptor
(Homo sapiens (Human)) | BDBM21674
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
US Patent
| n/a | n/a | n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a |
ENANTA PHARMACEUTICALS, INC.
US Patent
| Assay Description
Determination of a ligand mediated Gal4 promoter driven transactivation to quantify ligand binding mediated activation of FXR. FXR Reporter Assay kit... |
US Patent US10138228 (2018)
BindingDB Entry DOI: 10.7270/Q2H99788 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM303498
(US10138228, Example 3)Show SMILES CN(C)S(=O)(=O)NC(=O)c1ccc(CN(C)c2ccc(OCc3c(onc3-c3c(Cl)cccc3Cl)C3CC3)nc2C(F)(F)F)cc1 |$;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$,(9.4,14.4,;9.4,12.86,;10.73,12.09,;8.07,12.09,;7.3,10.75,;8.84,10.75,;6.73,12.86,;5.4,12.09,;5.4,10.55,;4.07,12.86,;4.07,14.4,;2.73,15.17,;1.4,14.4,;.06,15.17,;-1.27,14.4,;-1.27,12.86,;-2.6,15.17,;-2.6,16.71,;-3.94,17.48,;-5.27,16.71,;-6.6,17.48,;-7.94,16.71,;-9.27,17.48,;-9.27,19.02,;-10.74,19.49,;-11.64,18.25,;-10.74,17,;-11.51,15.67,;-12.99,15.27,;-14.08,16.36,;-13.39,13.78,;-12.3,12.69,;-10.82,13.09,;-10.42,14.58,;-8.93,14.98,;-7.94,19.79,;-6.4,19.79,;-7.17,21.12,;-5.27,15.17,;-3.94,14.34,;-3.94,12.8,;-3.94,11.26,;-2.4,12.8,;-5.48,12.8,;1.4,12.86,;2.73,12.09,)| Show InChI InChI=1S/C30H28Cl2F3N5O5S/c1-39(2)46(42,43)38-29(41)19-9-7-17(8-10-19)15-40(3)23-13-14-24(36-28(23)30(33,34)35)44-16-20-26(37-45-27(20)18-11-12-18)25-21(31)5-4-6-22(25)32/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H,38,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ENANTA PHARMACEUTICALS, INC.
US Patent
| Assay Description
Determination of a ligand mediated Gal4 promoter driven transactivation to quantify ligand binding mediated activation of FXR. FXR Reporter Assay kit... |
US Patent US10138228 (2018)
BindingDB Entry DOI: 10.7270/Q2H99788 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM303497
(US10138228, Example 2)Show SMILES CN(Cc1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F |$;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$,(,-21.3,;,-19.76,;1.33,-18.99,;2.67,-19.76,;2.67,-21.3,;4,-22.07,;5.33,-21.3,;5.33,-19.76,;4,-18.99,;6.67,-22.07,;6.67,-23.61,;8,-21.3,;9.34,-22.07,;8.57,-23.41,;10.11,-23.41,;10.67,-21.3,;12,-22.07,;13.34,-21.3,;13.34,-19.76,;12,-18.99,;10.67,-19.76,;14.67,-18.99,;16,-19.76,;14.67,-17.45,;16,-18.22,;-1.33,-18.99,;-1.33,-17.45,;-2.67,-16.68,;-4,-17.45,;-5.33,-16.68,;-6.67,-17.45,;-8,-16.68,;-8,-15.14,;-9.47,-14.67,;-10.37,-15.91,;-9.47,-17.16,;-9.87,-18.65,;-11.35,-19.05,;-12.44,-17.96,;-11.75,-20.53,;-10.66,-21.62,;-9.17,-21.22,;-8.78,-19.74,;-7.29,-19.34,;-6.67,-14.37,;-5.13,-14.37,;-5.9,-13.04,;-4,-18.99,;-2.67,-19.82,;-2.67,-21.36,;-2.67,-22.9,;-1.13,-21.36,;-4.21,-21.36,)| Show InChI InChI=1S/C38H35Cl2F3N4O5S/c1-37(2,3)25-14-16-26(17-15-25)53(49,50)46-36(48)24-10-8-22(9-11-24)20-47(4)30-18-19-31(44-35(30)38(41,42)43)51-21-27-33(45-52-34(27)23-12-13-23)32-28(39)6-5-7-29(32)40/h5-11,14-19,23H,12-13,20-21H2,1-4H3,(H,46,48) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 5.50E+3 | n/a | n/a | n/a | n/a |
ENANTA PHARMACEUTICALS, INC.
US Patent
| Assay Description
Determination of a ligand mediated Gal4 promoter driven transactivation to quantify ligand binding mediated activation of FXR. FXR Reporter Assay kit... |
US Patent US10138228 (2018)
BindingDB Entry DOI: 10.7270/Q2H99788 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM303496
(US10138228, Example 1)Show SMILES CN(Cc1ccc(cc1)C(=O)NS(=O)(=O)C1CC1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F |$;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$,(2.72,-21.3,;2.72,-19.76,;4.06,-18.99,;5.39,-19.76,;5.39,-21.3,;6.72,-22.07,;8.06,-21.3,;8.06,-19.76,;6.72,-18.99,;9.39,-22.07,;9.39,-23.61,;10.72,-21.3,;12.06,-22.07,;11.29,-23.41,;12.83,-23.41,;13.39,-21.3,;14.93,-21.3,;14.16,-19.97,;1.39,-18.99,;1.39,-17.45,;.05,-16.68,;-1.28,-17.45,;-2.61,-16.68,;-3.95,-17.45,;-5.28,-16.68,;-5.28,-15.14,;-6.75,-14.67,;-7.65,-15.91,;-6.75,-17.16,;-7.14,-18.65,;-8.63,-19.05,;-9.72,-17.96,;-9.03,-20.53,;-7.94,-21.62,;-6.45,-21.22,;-6.05,-19.74,;-4.57,-19.34,;-3.95,-14.37,;-2.41,-14.37,;-3.18,-13.04,;-1.28,-18.99,;.05,-19.82,;.05,-21.36,;.05,-22.9,;1.59,-21.36,;-1.49,-21.36,)| Show InChI InChI=1S/C31H27Cl2F3N4O5S/c1-40(15-17-5-7-19(8-6-17)30(41)39-46(42,43)20-11-12-20)24-13-14-25(37-29(24)31(34,35)36)44-16-21-27(38-45-28(21)18-9-10-18)26-22(32)3-2-4-23(26)33/h2-8,13-14,18,20H,9-12,15-16H2,1H3,(H,39,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 550 | n/a | n/a | n/a | n/a |
ENANTA PHARMACEUTICALS, INC.
US Patent
| Assay Description
Determination of a ligand mediated Gal4 promoter driven transactivation to quantify ligand binding mediated activation of FXR. FXR Reporter Assay kit... |
US Patent US10138228 (2018)
BindingDB Entry DOI: 10.7270/Q2H99788 |
More data for this
Ligand-Target Pair | |
Search and Browse
